4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile

C17H22N2O — CID 134713575

IUPAC4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H22N2O/c1-19(11-13-4-2-12(10-18)3-5-13)16-6-14-8-17(20)9-15(14)7-16/h2-5,14-17,20H,6-9,11H2,1H3/t14-,15+,16?,17?
InChIKeyKREVJCGKRPTLLR-RYTJFDOTSA-N
MW270.38 g/mol
LogP2.54
Rot. Bonds3

About 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile

4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile (PubChem CID 134713575) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile
PubChem CID134713575
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile
SMILESCN(Cc1ccc(C#N)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C17H22N2O/c1-19(11-13-4-2-12(10-18)3-5-13)16-6-14-8-17(20)9-15(14)7-16/h2-5,14-17,20H,6-9,11H2,1H3/t14-,15+,16?,17?
InChIKeyKREVJCGKRPTLLR-RYTJFDOTSA-N
XLogP2.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile with MolForge

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Related Compounds

(3aR,6aS)-5-[(4-tert-butylphenyl)methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 134712968
4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile
CID 79122853
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
methyl (1S,3R,4R)-3-[(4-cyanophenyl)methyl-methylamino]-4-hydroxycyclopentane-1-carboxylate
CID 99107142
N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54871079
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
4-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]benzonitrile
CID 47147174
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506377
2-[(4-cyanophenyl)methyl-methylamino]-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 87016437
N-[(4-cyanophenyl)methyl]-N-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 134004257

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile (CID 134713575) is 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile is CN(Cc1ccc(C#N)cc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile?
The InChIKey is KREVJCGKRPTLLR-RYTJFDOTSA-N. The full InChI is InChI=1S/C17H22N2O/c1-19(11-13-4-2-12(10-18)3-5-13)16-6-14-8-17(20)9-15(14)7-16/h2-5,14-17,20H,6-9,11H2,1H3/t14-,15+,16?,17?.
What are the key properties of 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile?
4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]benzonitrile is sourced from PubChem (CID 134713575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).